【答案】应助回帖

11楼2014-06-04 08:16:33

冰凌sunshine

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6楼: Originally posted by purplesdd at 2014-06-03 20:41:11
build-symmetry-find symmetry...

谢谢你啦

12楼2014-06-04 08:17:19

Tonisam

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【答案】应助回帖

感谢参与，应助指数 +1

优化结果与实验结果间存在明显的偏差，应该检查相应的参数精度，譬如kinetic energy cutoff值，K point设置，甚至是赝势，因为不管采用哪种方法，前提是把能量计算准确，才能准确判断结构调整的方向。

13楼2014-06-04 08:56:20

purplesdd

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7楼: Originally posted by 冰凌sunshine at 2014-06-03 21:32:03
那你是怎么处理的呢...

你能把你初始结构和优化后的结构贴出来吗？这样大家也好看看怎么个情况

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冰凌sunshine

最好的禅语是：该吃饭的时候好好吃饭，该睡觉的时候好好睡觉。

14楼2014-06-04 11:15:45

卡开发发

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信息不充分，建议贴出xsd和castep文件。比如文献和你的结果是否都用了对称性？整个系统由那些原子构成，会不会导致产生磁性？如果你的自旋态和文献的自旋态不同也有可能导致结构不同。此外还有诸多因素。。。

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冰凌sunshine

不一定挂在论坛，计算问题问题欢迎留言。

15楼2014-06-04 11:41:32

飞行鸟

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【答案】应助回帖

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10楼: Originally posted by 冰凌sunshine at 2014-06-04 08:14:53
你好，我用的算法是BFGS,精度是Fine交换关联能用的是GGA PW91 还有优化结果是SUCCESS

...

你可以用其他方法算一下，如果需要可以考虑+D

快乐吧

16楼2014-06-04 12:28:21

冰凌sunshine

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14楼: Originally posted by purplesdd at 2014-06-04 11:15:45
你能把你初始结构和优化后的结构贴出来吗？这样大家也好看看怎么个情况...

贴castep文件可以吗

17楼2014-06-04 16:47:49

冰凌sunshine

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14楼: Originally posted by purplesdd at 2014-06-04 11:15:45
你能把你初始结构和优化后的结构贴出来吗？这样大家也好看看怎么个情况...

谢谢你们！！优化前： ************************************ Title          ************************************
CASTEP calculation from Materials Studio

***************************** General Parameters ******************************

output verbosity                            : normal  (1)
write checkpoint data to                      : 3D_Atomistic.check
type of calculation                         : geometry optimization
stress calculation                            : on
density difference calculation                : off
electron localisation func (ELF) calculation : off
unlimited duration calculation
timing information                            : on
memory usage estimate                         : on
write final potential to formatted file       : off
write final density to formatted file       : off

output       length unit                   : A
output          mass unit                   : amu
output          time unit                   : ps
output       charge unit                   : e
output       energy unit                   : eV
output       force unit                   : eV/A
output    velocity unit                   : A/ps
output    pressure unit                   : GPa
output    inv_length unit                   : 1/A
output    frequency unit                   : cm-1
output force constant unit                   : eV/A**2
output       volume unit                   : A**3
output IR intensity unit                   : (D/A)**2/amu
output       dipole unit                   : D
output       efield unit                   : eV/A/e

wavefunctions paging                         : all
random number generator seed                : randomised (165706886)
data distribution                            : optimal for this architecture
optimization strategy                         : minimize memory(---)

*********************** Exchange-Correlation Parameters ***********************

using functional                            : Perdew Wang (1991)
Divergence correction                         : off

************************* Pseudopotential Parameters **************************

pseudopotential representation                : reciprocal space
<beta|phi> representation                   : reciprocal space

**************************** Basis Set Parameters *****************************

basis set accuracy                            : FINE
plane wave basis set cut-off                : 340.0000 eV
size of standard grid                         :    2.0000
finite basis set correction                   : automatic
number of sample energies                   :       5
         sample  spacing                   :    5.0000 eV

**************************** Electronic Parameters ****************************

number of  electrons                         :  139.0
net charge of system                         :  0.000
net spin of system                         :  1.000
number of  up  spins                         :  70.00
number of down spins                         :  69.00
treating system as spin-polarized
number of bands                               :       85

********************* Electronic Minimization Parameters **********************

Method: Treating system as metallic with density mixing treatment of electrons,
      and number of  SD  steps             :       1
      and number of  CG  steps             :       4

total energy / atom convergence tol.          : 0.1000E-05 eV
eigen-energy convergence tolerance          : 0.2706E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :       100
number of fixed-spin iterations             :       6
smearing scheme                               : Gaussian
smearing width                               : 0.1000    eV
Fermi energy convergence tolerance          : 0.2706E-07 eV

************************** Density Mixing Parameters **************************

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
spin density mixing amplitude             :  2.000
charge density mixing g-vector                :  1.500    1/A
spin density mixing g-vector                :  1.500    1/A

********************** Geometry Optimization Parameters ***********************

optimization method                         : BFGS
variable cell method                         : fixed basis quality
max. number of steps                         :       500
estimated bulk modulus                      :  200.0    GPa
estimated <frequency>                         :  1668.    cm-1
line minimiser tolerance                      :    0.4000
  with spin fully able to relax for all steps
total energy convergence tolerance          : 0.1000E-04 eV/atom
      max ionic |force| tolerance          : 0.3000E-01 eV/A
max ionic |displacement| tolerance          : 0.1000E-02 A
max |stress component| tolerance          : 0.5000E-01 GPa
convergence tolerance window                :       2 steps
backup results every                         :       5 steps

*******************************************************************************


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
4.5176738 1.1396214 1.0762393       1.3908010 0.0000000 0.0000000
0.0000000 6.4619993 2.7858329    -0.2452781 0.9723284 0.0000000
0.0000000 0.0000000 8.3573650    -0.0973430  -0.3241146 0.7518142

                     Lattice parameters(A)    Cell Angles
                  a = 4.781883       alpha = 66.678640
                  b = 7.036924       beta  = 76.993240
                  c = 8.357365       gamma = 72.064240

                     Current cell volume =  243.978270    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ioins in cell = 23
                  Total number of species in cell = 4
                     Max number of any one species = 14

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  H          1       0.124995 0.654135 0.678406 x
         x  H          2       -0.124995  -0.654135  -0.678406 x
         x  O          1       0.678114 0.666810 0.519290 x
         x  O          2       0.818015 0.940711 0.638980 x
         x  O          3       0.290215 0.512311 0.749980 x
         x  O          4       0.698915 0.590711 0.840290 x
         x  O          5       0.778314 0.824010 0.967490 x
         x  O          6       0.171815 0.722911 0.252290 x
         x  O          7       0.314716 0.946611 0.809780 x
         x  O          8       -0.678114  -0.666810  -0.519290 x
         x  O          9       -0.818015  -0.940711  -0.638980 x
         x  O          10       -0.290215  -0.512311  -0.749980 x
         x  O          11       -0.698915  -0.590711  -0.840290 x
         x  O          12       -0.778314  -0.824010  -0.967490 x
         x  O          13       -0.171815  -0.722911  -0.252290 x
         x  O          14       -0.314716  -0.946611  -0.809780 x
         x  P          1       0.629670 0.509160 0.701550 x
         x  P          2       0.644980 0.845860 0.812050 x
         x  P          3       -0.629670  -0.509160  -0.701550 x
         x  P          4       -0.644980  -0.845860  -0.812050 x
         x  Cu          1       0.942940 0.847630 0.428820 x
         x  Cu          2       -0.942940  -0.847630  -0.428820 x
         x  Cu          3       0.000000 0.000000 0.000000 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
优化后：

BFGS: Geometry optimization completed successfully.

================================================================================
BFGS: Final Configuration:
================================================================================

                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)             Reciprocal Lattice(1/A)
4.8628672 0.1091174 1.8601961       1.3485515 0.1981479  -0.1592644
  -0.8627821 7.1199124 1.5526988    -0.0992991 0.8243837 0.2112270
1.5897076  -2.4700554  10.3875458    -0.2266550  -0.1587106 0.6018242

                     Lattice parameters(A)    Cell Angles
                  a = 5.207659       alpha = 92.046954
                  b = 7.338148       beta  = 61.546498
                  c = 10.794881       gamma = 90.795210

            Current cell volume =  362.457074 A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  H          1       0.178099 0.601230 0.790481 x
         x  H          2       -0.178099  -0.601230  -0.790481 x
         x  O          1       0.703735 0.616176 0.562024 x
         x  O          2       0.876053 0.961725 0.632215 x
         x  O          3       0.309489 0.510337 0.795276 x
         x  O          4       0.750925 0.686516 0.779310 x
         x  O          5       0.822567 0.984350 0.876562 x
         x  O          6       0.214207 0.637897 0.301461 x
         x  O          7       0.375657 0.934179 0.838802 x
         x  O          8       -0.703735  -0.616176  -0.562024 x
         x  O          9       -0.876053  -0.961725  -0.632215 x
         x  O          10       -0.309489  -0.510337  -0.795276 x
         x  O          11       -0.750925  -0.686516  -0.779310 x
         x  O          12       -0.822567  -0.984350  -0.876562 x
         x  O          13       -0.214207  -0.637897  -0.301461 x
         x  O          14       -0.375657  -0.934179  -0.838802 x
         x  P          1       0.644422 0.538462 0.700399 x
         x  P          2       0.694542 0.906620 0.790080 x
         x  P          3       -0.644422  -0.538462  -0.700399 x
         x  P          4       -0.694542  -0.906620  -0.790080 x
         x  Cu          1       0.981062 0.800779 0.459353 x
         x  Cu          2       -0.981062  -0.800779  -0.459353 x
         x  Cu          3       0.000000 0.000000 0.000000 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

BFGS: Final Enthalpy    = -1.09255616E+004 eV
BFGS: Final <frequency>  = 2900.44535 cm-1
BFGS: Final bulk modulus =    56.21119 GPa

  **********************************************************
  *** There were at least    1 warnings during this run ***
  *** => please check the whole of this file carefully!  ***
  **********************************************************

************************** Symmetrised Forces ***************************
*                                                                      *
*                   Cartesian components (eV/A)                   *
* --------------------------------------------------------------------- *
*             x                   y                   z             *
*                                                                      *
* H 1    -0.00050          -0.01148             0.00180       *
* H 2    0.00050             0.01148          -0.00180       *
* O 1    0.00012             0.01839             0.00870       *
* O 2    -0.01725             0.00910          -0.00484       *
* O 3    -0.01501          -0.00795          -0.00614       *
* O 4    -0.01787             0.01807          -0.01037       *
* O 5    0.00146             0.00413          -0.01255       *
* O 6    -0.00102             0.01756             0.00348       *
* O 7    0.01823             0.01379          -0.01883       *
* O 8    -0.00012          -0.01839          -0.00870       *
* O 9    0.01725          -0.00910             0.00484       *
* O 10    0.01501             0.00795             0.00614       *
* O 11    0.01787          -0.01807             0.01037       *
* O 12    -0.00146          -0.00413             0.01255       *
* O 13    0.00102          -0.01756          -0.00348       *
* O 14    -0.01823          -0.01379             0.01883       *
* P 1    0.00062             0.00289             0.01325       *
* P 2    0.00147          -0.01078          -0.00455       *
* P 3    -0.00062          -0.00289          -0.01325       *
* P 4    -0.00147             0.01078             0.00455       *
* Cu 1    -0.00140          -0.00114          -0.00020       *
* Cu 2    0.00140             0.00114             0.00020       *
* Cu 3    0.00000             0.00000             0.00000       *
*                                                                      *
*************************************************************************

*********** Symmetrised Stress Tensor ***********
*                                              *
*       Cartesian components (GPa)          *
* --------------------------------------------- *
*          x          y          z    *
*                                              *
*  x    -0.005825    0.000274    -0.011420  *
*  y    0.000274    -0.008051    -0.003654  *
*  z    -0.011420    -0.003654    -0.013136  *
*                                              *
*  Pressure: 0.0090                         *
*                                              *
*************************************************

18楼2014-06-04 16:59:54

冰凌sunshine

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15楼: Originally posted by 卡开发发 at 2014-06-04 11:41:32
信息不充分，建议贴出xsd和castep文件。比如文献和你的结果是否都用了对称性？整个系统由那些原子构成，会不会导致产生磁性？如果你的自旋态和文献的自旋态不同也有可能导致结构不同。此外还有诸多因素。。。

我贴上了您看见吗谢谢啦

赞一下(1人)

19楼2014-06-04 17:00:30